
\chapter{Atomic spin constants}
\label{app:spinconst}

These are suggested values for some atomic spin constants ($W$ values)
as given in reference~\cite{KoehlerThesis}, only the first two decimal
places of the finite spin constants are numerically significant. These
constants may eventually be included in the Slater-Koster files
directly. Check the documentation of the Slater-Koster files required
for a calculation to decide whether to use the LDA or PBE-GGA spin
constants. Spin constants for range-separated functionals are given
together with the respective Slater-Koster files at \url{www.dftb.org}. 

\begin{center}
\begin{tabular}{|cc|ccc|ccc|} \hline
\multicolumn{2}{|c|}{W}
   & \multicolumn{3}{c|}{LDA}   & \multicolumn{3}{c|}{PBE} \\ \cline{3-8}
   &     & $s$ & $p$ & $d$       &  $s$ & $p$ & $d$ \\ \hline
H  & $s$ & -0.064 &        &        & -0.072 &        & \\\hline  
C  & $s$ & -0.028 & -0.024 &        & -0.031 & -0.025 & \\  
   & $p$ & -0.024 & -0.022 &        & -0.025 & -0.023 & \\\hline  
N  & $s$ & -0.030 & -0.026 &        & -0.033 & -0.027 & \\  
   & $p$ & -0.026 & -0.025 &        & -0.027 & -0.026 & \\\hline  
O  & $s$ & -0.032 & -0.028 &        & -0.035 & -0.030 & \\  
   & $p$ & -0.028 & -0.027 &        & -0.030 & -0.028 & \\\hline 
Si & $s$ & -0.018 & -0.013 &  0.000 & -0.020 & -0.015 &  0.000\\
   & $p$ & -0.013 & -0.012 &  0.000 & -0.015 & -0.014 &  0.000\\
   & $d$ &  0.000 &  0.000 & -0.019 &  0.002 &  0.002 & -0.032\\\hline
S  & $s$ & -0.019 & -0.016 &  0.000 & -0.021 & -0.017 &  0.000\\
   & $p$ & -0.016 & -0.014 &  0.000 & -0.017 & -0.016 &  0.000\\
   & $d$ &  0.000 &  0.000 & -0.010 &  0.000 &  0.000 & -0.080\\\hline
Fe & $s$ & -0.013 & -0.009 & -0.003 & -0.016 & -0.012 & -0.003\\
($3d^74s^1$)
   & $p$ & -0.009 & -0.011 & -0.001 & -0.012 & -0.029 & -0.001\\
   & $d$ & -0.003 & -0.001 & -0.015 & -0.003 & -0.001 & -0.015\\\hline
Ni & $s$ & -0.009 & -0.009 & -0.003 & -0.016 & -0.012 & -0.003\\
   & $p$ & -0.009 & -0.010 & -0.001 & -0.012 & -0.022 & -0.001\\
   & $d$ & -0.003 & -0.001 & -0.017 & -0.003 & -0.001 & -0.018\\\hline
\end{tabular}
\end{center}
